methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate

C21H23NO5 — CID 68541742

IUPACmethyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate
SMILESC=CCCN(C(=O)OCc1ccccc1)c1cc(OC)cc(C(=O)OC)c1
InChIInChI=1S/C21H23NO5/c1-4-5-11-22(21(24)27-15-16-9-7-6-8-10-16)18-12-17(20(23)26-3)13-19(14-18)25-2/h4,6-10,12-14H,1,5,11,15H2,2-3H3
InChIKeyOMVXHDGUUQMVQW-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.20
Rot. Bonds8

About methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate

methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate (PubChem CID 68541742) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate
PubChem CID68541742
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate
SMILESC=CCCN(C(=O)OCc1ccccc1)c1cc(OC)cc(C(=O)OC)c1
InChIInChI=1S/C21H23NO5/c1-4-5-11-22(21(24)27-15-16-9-7-6-8-10-16)18-12-17(20(23)26-3)13-19(14-18)25-2/h4,6-10,12-14H,1,5,11,15H2,2-3H3
InChIKeyOMVXHDGUUQMVQW-UHFFFAOYSA-N
XLogP4.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-formyl-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
CID 87401870
3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
CID 67441607
3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
CID 67439624
methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate
CID 54506147
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate
CID 166448168
benzyl N-amino-N-(3-methoxyphenyl)carbamate
CID 70405892
methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
CID 69176472
3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate
CID 123966288
methyl 3-methoxy-5-phenylbenzoate
CID 71086676
benzyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 24643690

Frequently Asked Questions

What is the IUPAC name of methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate?
The IUPAC name of methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate (CID 68541742) is methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate?
The canonical SMILES for methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate is C=CCCN(C(=O)OCc1ccccc1)c1cc(OC)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate?
The InChIKey is OMVXHDGUUQMVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-5-11-22(21(24)27-15-16-9-7-6-8-10-16)18-12-17(20(23)26-3)13-19(14-18)25-2/h4,6-10,12-14H,1,5,11,15H2,2-3H3.
What are the key properties of methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate?
methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate has a molecular weight of 369.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate is sourced from PubChem (CID 68541742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).